Action: MOVINGRESTRAINT
| Module | bias |
|---|---|
| Description | Usage |
| Add a time-dependent, harmonic restraint on one or more variables. |   |
Output components
This action calculates the values in the following table. These values can be referenced elsewhere in the input by using this Action’s label followed by a dot and the name of the value required from the list below.
| Name | Type | Description |
|---|---|---|
| bias | scalar | the instantaneous value of the bias potential |
| work | scalar | the total work performed changing this restraint |
| force2 | scalar | the instantaneous value of the squared force due to this bias potential |
| _cntr | scalar | one or multiple instances of this quantity can be referenced elsewhere in the input file |
| _work | scalar | one or multiple instances of this quantity can be referenced elsewhere in the input file |
| _kappa | scalar | one or multiple instances of this quantity can be referenced elsewhere in the input file |
Input
The arguments that serve as the input for this action are specified using one or more of the keywords in the following table.
| Keyword | Type | Description |
|---|---|---|
| ARG | scalar | the labels of the scalars on which the bias will act |
Further details and examples
Text from manual goes here
Syntax
The following table describes the keywords and options that can be used with this action
| Keyword | Type | Default | Description |
|---|---|---|---|
| ARG | input | none | the labels of the scalars on which the bias will act |
| VERSE | compulsory | B | Tells plumed whether the restraint is only acting for CV larger (U) or smaller (L) than the restraint or whether it is acting on both sides (B) |
| STEP | compulsory | none | This keyword appears multiple times as STEPx with x=0,1,2, |
| AT | compulsory | none | ATx is equal to the position of the restraint at time STEPx |
| KAPPA | compulsory | none | KAPPAx is equal to the value of the force constants at time STEPx |
| NUMERICAL_DERIVATIVES | optional | false | calculate the derivatives for these quantities numerically |